#!/bin/bash

free_si_250=-0.70036911
free_si_650=-0.70021403
free_c_650=-1.3535731

file=$1

[ -d $1 ] && file=$1/OUTCAR

sicnt=`grep 'ions per' $file | awk '{ print $5 }'`
ccnt=`grep 'ions per' $file | awk '{ print $6 }'`

((total=sicnt+ccnt))

echo "parsing file $file ..."
echo "  Si: $sicnt, C: $ccnt, total: $total"

cnt=0
tcnt=0

energy=`grep energy\ without $file | tail -1 | awk '{ print $8 }'`

echo $energy $total | \
	awk '{ print "  total e: " $1 " eV, per atom: " $1/$2 " eV"}'
echo "$energy $total $free_si_250" | \
	awk '{ print "  cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
echo "$energy $sicnt $ccnt $free_si_650 $free_c_650" | \
	awk '{ print "  cohesive energy (Si and C 650): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }'
#echo "$energy $total" | \
#	awk '{ print "  Si:C -> cohesive energy: "$1/$2 " eV" }'

echo